In2RhSe3

Alexandria ALEX

Alex-ID: agm033363055 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

In2RhSe3

Alex-ID

agm033363055

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

573.00

Å³

晶胞参数 a

3.8791

晶胞参数 b

12.3373

晶胞参数 c

11.9731

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

In2RhSe3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0850

eV/atom

形成能

-0.3920

eV/atom

校正后总能量

-102.8589

原始总能量

-102.8589

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

10.6122

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1824_spg62

分解产物

In(RhSe2)2 In2Se3 InRh

计算时间

2025-04-14 09:48:29

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033363055).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm033363055
data_agm033363055
_cell_length_a     3.87909
_cell_length_b     12.33727
_cell_length_c     11.97305
_cell_angle_alpha  90.00018
_cell_angle_beta   89.99794
_cell_angle_gamma  89.99966
_cell_volume       572.99948
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  In1 In 0.74997 0.64326 0.46756 1.00000
  In2 In 0.25003 0.35674 0.53244 1.00000
  In3 In 0.25002 0.14326 0.03242 1.00000
  In4 In 0.74998 0.85674 0.96758 1.00000
  In5 In 0.75001 0.89583 0.61326 1.00000
  In6 In 0.24999 0.10417 0.38674 1.00000
  In7 In 0.25000 0.39584 0.88675 1.00000
  In8 In 0.75000 0.60416 0.11325 1.00000
  Rh1 Rh 0.75001 0.07503 0.73079 1.00000
  Rh2 Rh 0.24999 0.92497 0.26921 1.00000
  Rh3 Rh 0.24998 0.57500 0.76919 1.00000
  Rh4 Rh 0.75002 0.42500 0.23081 1.00000
  Se1 Se 0.75002 0.23617 0.86976 1.00000
  Se2 Se 0.24998 0.76383 0.13024 1.00000
  Se3 Se 0.25000 0.73614 0.63021 1.00000
  Se4 Se 0.75000 0.26386 0.36979 1.00000
  Se5 Se 0.74991 0.64128 0.88279 1.00000
  Se6 Se 0.25009 0.35872 0.11721 1.00000
  Se7 Se 0.25007 0.14131 0.61721 1.00000
  Se8 Se 0.74993 0.85869 0.38279 1.00000
  Se9 Se 0.75001 0.49490 0.65411 1.00000
  Se10 Se 0.24999 0.50510 0.34589 1.00000
  Se11 Se 0.24999 0.99491 0.84586 1.00000
  Se12 Se 0.75001 0.00509 0.15414 1.00000

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